Information card for entry 7242405

Structure parameters

• Formula: C18 H16 Br N3 O2 S
• Calculated formula: C18 H16 Br N3 O2 S
• SMILES: Brc1ccc(S(=O)(=O)/N=C2\NCCC32C(=Nc2ccccc32)C)cc1
• Title of publication: Convenient synthesis of spiroindolenines from tryptamine-derived isocyanides and organic azides by cobalt catalysis in pure water
• Authors of publication: Jiang, Shuai; Cao, Wen-Bin; Li, Hai-Yan; Xu, Xiao-Ping; Ji, Shun-Jun
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 2619 - 2623
• a: 15.138 ± 0.003 Å
• b: 10.099 ± 0.002 Å
• c: 22.516 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3442.2 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No